1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-phenylurea

C16H13ClN2OS — CID 2811658

IUPAC1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-phenylurea
SMILESO=C(NCc1csc2ccc(Cl)cc12)Nc1ccccc1
InChIInChI=1S/C16H13ClN2OS/c17-12-6-7-15-14(8-12)11(10-21-15)9-18-16(20)19-13-4-2-1-3-5-13/h1-8,10H,9H2,(H2,18,19,20)
InChIKeyFZJXJUVHDUXYJR-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.88
Rot. Bonds3

About 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-phenylurea

1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-phenylurea (PubChem CID 2811658) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-phenylurea
PubChem CID2811658
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-phenylurea
SMILESO=C(NCc1csc2ccc(Cl)cc12)Nc1ccccc1
InChIInChI=1S/C16H13ClN2OS/c17-12-6-7-15-14(8-12)11(10-21-15)9-18-16(20)19-13-4-2-1-3-5-13/h1-8,10H,9H2,(H2,18,19,20)
InChIKeyFZJXJUVHDUXYJR-UHFFFAOYSA-N
XLogP4.88
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-phenylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-phenylurea?
The IUPAC name of 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-phenylurea (CID 2811658) is 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-phenylurea.
What is the SMILES notation for 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-phenylurea?
The canonical SMILES for 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-phenylurea is O=C(NCc1csc2ccc(Cl)cc12)Nc1ccccc1.
What is the InChIKey of 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-phenylurea?
The InChIKey is FZJXJUVHDUXYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c17-12-6-7-15-14(8-12)11(10-21-15)9-18-16(20)19-13-4-2-1-3-5-13/h1-8,10H,9H2,(H2,18,19,20).
What are the key properties of 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-phenylurea?
1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-phenylurea has a molecular weight of 316.81 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-phenylurea is sourced from PubChem (CID 2811658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).